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TaSi2

Alexandria ALEX

Alex-ID: agm005463526 · Space group: Cm (#8)

Basic Information

Formula
TaSi2
Alex-ID
agm005463526
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
91.84
ų
Cell a
5.0417
Å
Cell b
5.0417
Å
Cell c
5.7447
Å
α angle
84.30
°
β angle
84.30
°
γ angle
39.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSi2
Ta
2.00 · 33.3%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3504
eV/atom
Formation energy
-0.1280
eV/atom
Corrected total energy
-46.1653
eV
Raw total energy
-46.1653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0750
eV
DOS at Fermi level
1.5845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_63_spg8

Decomposition

TaSi2

Computed at

2023-03-21 22:28:43.219560

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005463526).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005463526
data_agm005463526
_cell_length_a     5.04167
_cell_length_b     5.04167
_cell_length_c     5.74466
_cell_angle_alpha  84.29615
_cell_angle_beta   84.29615
_cell_angle_gamma  39.23540
_cell_volume       91.84354
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ta1 Ta 0.97054 0.97054 0.59720 1.00000
  Ta2 Ta 0.25605 0.25605 0.94084 1.00000
  Si1 Si 0.96572 0.96572 0.06483 1.00000
  Si2 Si 0.33948 0.33948 0.35118 1.00000
  Si3 Si 0.68262 0.68262 0.63621 1.00000
  Si4 Si 0.61891 0.61891 0.24307 1.00000
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